3-[6-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C34H39ClN4O3 — CID 170784177

About 3-[6-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170784177) has the molecular formula C34H39ClN4O3 and a molecular weight of 587.16 g/mol. Its IUPAC name is 3-[6-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170784177
• Molecular Formula: C34H39ClN4O3
• Molecular Weight: 587.16 g/mol
• Exact Mass: 586.27
• IUPAC Name: 3-[6-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1(C)CCC(CN2CC3CCC(C2)N3c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C34H39ClN4O3/c1-34(2)14-13-22(29(16-34)21-3-5-24(35)6-4-21)17-37-19-26-7-8-27(20-37)39(26)25-9-10-28-23(15-25)18-38(33(28)42)30-11-12-31(40)36-32(30)41/h3-6,9-10,15,26-27,30H,7-8,11-14,16-20H2,1-2H3,(H,36,40,41)
• InChIKey: VKAXONAKZPBMSC-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.16
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170784177) is 3-[6-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(C)CCC(CN2CC3CCC(C2)N3c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 3-[6-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is VKAXONAKZPBMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN4O3/c1-34(2)14-13-22(29(16-34)21-3-5-24(35)6-4-21)17-37-19-26-7-8-27(20-37)39(26)25-9-10-28-23(15-25)18-38(33(28)42)30-11-12-31(40)36-32(30)41/h3-6,9-10,15,26-27,30H,7-8,11-14,16-20H2,1-2H3,(H,36,40,41).

What are the key properties of 3-[6-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 587.16 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170784177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).